title: Molecular dynamics simulations of RDX and RDX-based plastic-bonded explosives.
abstract: Molecular dynamics simulations have been performed to investigate well-known energetic material cyclotrimethylene trinitramine (RDX) crystal and RDX-based plastic-bonded explosives (PBXs) with four typical fluorine-polymers, polyvinylidenedifluoride (PVDF), polychlorotri-fluoroethylene (PCTFE), fluorine rubber (F(2311)), and fluorine resin (F(2314)). The elastic coefficients, mechanical properties, binding energies, and detonation performances are obtained for the RDX crystal and RDX-based PBXs. The results indicate that the mechanical properties of RDX can be effectively improved by blending with a small amount of fluorine polymers and the overall effect of fluorine polymers on the mechanical properties of the PBXs along three crystalline surfaces is (001)>(010) approximately (100) and PVDF is regarded to best improve the mechanical properties of the PBXs on three surfaces. The order of the improvement in the ductibility made by the fluorine polymers on different surfaces is (001) approximately (010)>(100). The average binding energies between different RDX crystalline surfaces and different polymer binders are obtained, and the sequence of the binding energies of the PBXs with the four fluorine polymers on the three different surfaces is varied. Among the polymer binders, PVDF is considered as best one for RDX-based PBXs. The detonation performances of the PBXs decrease in comparison with the pure crystal but are superior to those of TNT.
authors.affiliation: Department of Chemistry, Institute of Computation in Molecular and Materials Science, Nanjing University of Science and Technology, Nanjing, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Zhu
authors.forename: Jijun
authors.initials: J
authors.lastname: Xiao
authors.forename: Weihua
authors.initials: W
authors.lastname: Zhu
authors.forename: Heming
authors.initials: H
authors.lastname: Xiao
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D053834:Explosive Agents; D005461:Fluorine; D010969:Plastics; D011108:Polymers; D014227:Triazines
chemical_list: D053834:Explosive Agents; D010969:Plastics; D011108:Polymers; D014227:Triazines; D005461:Fluorine; C009160:cyclonite